1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H13F3N2S2 — CID 2476447

IUPAC1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2S2/c1-22-13-8-3-2-7-12(13)20-14(21)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyOPZGELKPYPXCJQ-UHFFFAOYSA-N
MW342.41 g/mol
LogP5.24
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2476447) has the molecular formula C15H13F3N2S2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2476447
Molecular FormulaC15H13F3N2S2
Molecular Weight342.41 g/mol
Exact Mass342.05
IUPAC Name1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2S2/c1-22-13-8-3-2-7-12(13)20-14(21)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyOPZGELKPYPXCJQ-UHFFFAOYSA-N
XLogP5.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
1-Tert-butyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2319043
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 971810
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
1-(4-Iodophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20408884
1,3-Bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(3-Fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977169
1-(Cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373962
1-(3,5-Dimethylphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 2387915
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea
CID 2406354

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2476447) is 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is CSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OPZGELKPYPXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S2/c1-22-13-8-3-2-7-12(13)20-14(21)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 342.41 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2476447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).